First-principles study of geometric and electronic structures, and optical transition energies of Mn4+impurity ions: K2SiF6 as a prototype

Article Materials Science, Multidisciplinary

Shining Mn4+ in 0D Organometallic Fluoride Hosts towards Highly Efficient Photoluminescence

Hong Ming et al.

Summary: In this study, a series of brand-new Mn4+-activated narrow-band red-emitting phosphors with high external quantum efficiency and short fluorescence lifetime were designed and demonstrated for backlight display applications.

ADVANCED OPTICAL MATERIALS (2022)

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Article Chemistry, Inorganic & Nuclear

Elucidating the Multisite and Multivalence Nature of Mn Ions in Solids and Predicting Their Optical Transition Properties: A Case on a Series of Garnet Hosts

Qiaoling Chen et al.

Summary: This study investigates the multisite and multivalence nature of Mn ions in solids and predicts their optical transition properties using garnets as prototype systems. The results show that the preference of Mn ions for different sites and their valence state can vary in different environments, and the calculated energy-level structures and photoluminescence match the experimental data.

INORGANIC CHEMISTRY (2022)

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Article Chemistry, Physical

Influence of Isostatic Pressure on the Elastic and Electronic Properties of K2SiF6:Mn4+

Mekhrdod Subhoni et al.

Summary: The effects of isostatic pressure on the elastic and electronic properties of non-doped and Mn4+-doped KSF were investigated using density functional theory (DFT). The results show that the crystal field strength 10Dq linearly increases while the emission energy E-em decreases linearly with increasing pressure.

MATERIALS (2022)

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Article Chemistry, Physical

Multiple-Valence and Visible to Near-Infrared Photoluminescence of Manganese in ZnGa2O4: A First-Principles Study

Qiaoling Chen et al.

Summary: The study focused on the occupancy and valence states of Mn in a prototype spinel ZnGa2O4 host, showing that Mn2+ predominates in tetrahedral ligands at the Zn2+ site, while Mn3+ and Mn4+ dominate in octahedral ligands at the Ga3+ site under specific chemical potential conditions. The distortion of the local coordination environment of Mn3+ in octahedral ligands was studied in detail.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

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Article Materials Science, Multidisciplinary

First-principles investigations of geometrical and electronic structures of Mn4+ doped A2SiF6 (A = K, Rb, Cs) red phosphors

Mekhrdod Subhoni et al.

Summary: The study investigates the influence of the first cation on the crystal field strength and emission transition energy of Mn4+ doped A(2)SiF(6) phosphors through first-principle calculations. The results show that a shorter Mn-F bond length leads to higher emission energy. By comparing different functional methods, the most suitable calculating settings for the systems are identified.

OPTICAL MATERIALS (2021)

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Article Materials Science, Multidisciplinary

Understanding the defect levels and photoluminescence in a series of bismuth-doped perovskite oxides: First-principles study

Bibo Lou et al.

Summary: First-principles calculations were used to study defect levels and photoluminescence in bismuth-doped perovskites. It was found that Bi3+ predominantly occupies the R site and the variation in trap levels is related to the host structure. The study provides insights into manipulating trap levels and emission wavelengths in Bi3+-doped perovskite oxides.

PHYSICAL REVIEW B (2021)

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Review Chemistry, Multidisciplinary

Replacing hybrid density functional theory: motivation and recent advances

Benjamin G. Janesko

Summary: Density functional theory (DFT) is a widely-used approximation method for electronic structure in chemistry, physics, and materials science, but its accuracy is constrained by tradeoffs between over-delocalization and under-binding. This review discusses these tradeoffs and introduces six modern approaches to improve accuracy while keeping computational cost relatively low. Practical suggestions are provided for users to address and mitigate the impact of these tradeoffs on their simulations.

CHEMICAL SOCIETY REVIEWS (2021)

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Article Chemistry, Physical